CONFLIST PDD        PDDBK PDD01 PDD02 PDD-1

NATOM    PDDBK      0
NATOM    PDD01      10
NATOM    PDD02      10
NATOM    PDD-1      9

IATOM    PDD01  CAD 0
IATOM    PDD01  CBD 1
IATOM    PDD01  CGD 2
IATOM    PDD01  O1D 3
IATOM    PDD01  O2D 4
IATOM    PDD01 1HAD 5
IATOM    PDD01 2HAD 6
IATOM    PDD01 1HBD 7
IATOM    PDD01 2HBD 8
IATOM    PDD01  H1D 9
IATOM    PDD02  CAD 0
IATOM    PDD02  CBD 1
IATOM    PDD02  CGD 2
IATOM    PDD02  O1D 3
IATOM    PDD02  O2D 4
IATOM    PDD02 1HAD 5
IATOM    PDD02 2HAD 6
IATOM    PDD02 1HBD 7
IATOM    PDD02 2HBD 8
IATOM    PDD02  H2D 9
IATOM    PDD-1  CAD 0
IATOM    PDD-1  CBD 1
IATOM    PDD-1  CGD 2
IATOM    PDD-1  O1D 3
IATOM    PDD-1  O2D 4
IATOM    PDD-1 1HAD 5
IATOM    PDD-1 2HAD 6
IATOM    PDD-1 1HBD 7
IATOM    PDD-1 2HBD 8

ATOMNAME PDD01    0  CAD
ATOMNAME PDD01    1  CBD
ATOMNAME PDD01    2  CGD
ATOMNAME PDD01    3  O1D
ATOMNAME PDD01    4  O2D
ATOMNAME PDD01    5 1HAD
ATOMNAME PDD01    6 2HAD
ATOMNAME PDD01    7 1HBD
ATOMNAME PDD01    8 2HBD
ATOMNAME PDD01    9  H1D
ATOMNAME PDD02    0  CAD
ATOMNAME PDD02    1  CBD
ATOMNAME PDD02    2  CGD
ATOMNAME PDD02    3  O1D
ATOMNAME PDD02    4  O2D
ATOMNAME PDD02    5 1HAD
ATOMNAME PDD02    6 2HAD
ATOMNAME PDD02    7 1HBD
ATOMNAME PDD02    8 2HBD
ATOMNAME PDD02    9  H2D
ATOMNAME PDD-1    0  CAD
ATOMNAME PDD-1    1  CBD
ATOMNAME PDD-1    2  CGD
ATOMNAME PDD-1    3  O1D
ATOMNAME PDD-1    4  O2D
ATOMNAME PDD-1    5 1HAD
ATOMNAME PDD-1    6 2HAD
ATOMNAME PDD-1    7 1HBD
ATOMNAME PDD-1    8 2HBD






# Made by Junjun Mao 7/11/03
#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   PDD01      0
PKA      PDD01      0.0
ELECTRON PDD01      0
EM       PDD01      0.0
RXN      PDD01      -1.60

PROTON   PDD02      0
PKA      PDD02      0.0
ELECTRON PDD02      0
EM       PDD02      0.0
RXN      PDD02      -1.60

PROTON   PDD-1      -1
PKA      PDD-1      4.9
ELECTRON PDD-1      0
EM       PDD-1      0.0
RXN      PDD-1      -18.2

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  PDD01  CAD sp3       -2    C3D 0     CBD 0    1HAD 0    2HAD
CONNECT  PDD01  CBD sp3       0     CAD 0     CGD 0    1HBD 0    2HBD
CONNECT  PDD01  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  PDD01  O1D sp3       0     CGD 0     H1D
CONNECT  PDD01  O2D sp2       0     CGD
CONNECT  PDD01 1HAD s         0     CAD
CONNECT  PDD01 2HAD s         0     CAD
CONNECT  PDD01 1HBD s         0     CBD
CONNECT  PDD01 2HBD s         0     CBD
CONNECT  PDD01  H1D s         0     O1D

CONNECT  PDD02  CAD sp3       -2    C3D 0     CBD 0    1HAD 0    2HAD
CONNECT  PDD02  CBD sp3       0     CAD 0     CGD 0    1HBD 0    2HBD
CONNECT  PDD02  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  PDD02  O1D sp2       0     CGD
CONNECT  PDD02  O2D sp3       0     CGD 0     H2D
CONNECT  PDD02 1HAD s         0     CAD
CONNECT  PDD02 2HAD s         0     CAD
CONNECT  PDD02 1HBD s         0     CBD
CONNECT  PDD02 2HBD s         0     CBD
CONNECT  PDD02  H2D s         0     O2D

CONNECT  PDD-1  CAD sp3       -2    C3D 0     CBD 0    1HAD 0    2HAD
CONNECT  PDD-1  CBD sp3       0     CAD 0     CGD 0    1HBD 0    2HBD
CONNECT  PDD-1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  PDD-1  O1D sp2       0     CGD
CONNECT  PDD-1  O2D sp2       0     CGD
CONNECT  PDD-1 1HAD s         0     CAD
CONNECT  PDD-1 2HAD s         0     CAD
CONNECT  PDD-1 1HBD s         0     CBD
CONNECT  PDD-1 2HBD s         0     CBD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   PDD    CAD 1.70
RADIUS   PDD    CBD 1.70
RADIUS   PDD    CGD 1.70
RADIUS   PDD    O1D 1.52
RADIUS   PDD    O2D 1.52
RADIUS   PDD   1HAD 1.20
RADIUS   PDD   2HAD 1.20
RADIUS   PDD   1HBD 1.20
RADIUS   PDD   2HBD 1.20
RADIUS   PDD    H1D 1.20
RADIUS   PDD    H2D 1.20

CHARGE   PDD01  CBD  0.000
CHARGE   PDD01  CGD  0.550
CHARGE   PDD01  O1D -0.475
CHARGE   PDD01  O2D -0.475
CHARGE   PDD01  H1D  0.400

CHARGE   PDD02  CBD  0.000
CHARGE   PDD02  CGD  0.550
CHARGE   PDD02  O1D -0.475
CHARGE   PDD02  O2D -0.475
CHARGE   PDD02  H2D  0.400

CHARGE   PDD-1  CBD -0.160
CHARGE   PDD-1  CGD  0.360
CHARGE   PDD-1  O1D -0.600
CHARGE   PDD-1  O2D -0.600


#=========================================================================
#        GRP   #      BOND     AFFECTED_ATOMS
#123456789012345678901234567890
#-------|---|----|-|---------|----|----|----|----|----|----|----|----|----
ROTAMER  PDD   0     C3D- CAD  CBD  CGD  O1D  O2D
ROTAMER  PDD   1     CAD- CBD  CGD  O1D  O2D
ROTAMER  PDD   2     CBD- CGD  O1D  O2D
#=========================================================================

